1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 319241
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H20N6OS/c1-11-15-16(22(2)21-11)20-18(26-15)23-9-7-12(8-10-23)24-14-6-4-3-5-13(14)19-17(24)25/h3-6,12H,7-10H2,1-2H3,(H,19,25)
• InChIKey: BMBIDKTZUCRGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.502959
• LogD (pH = 7.4): 2.5030515
• Log P: 2.5030541
• 摩尔折射率: 113.3013 cm^3
• 极化性: 37.95419 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.62
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 2